4-bromo-3-(diethylsulfamoyl)-5-methylbenzoic acid

C12H16BrNO4S — CID 11210273

IUPAC4-bromo-3-(diethylsulfamoyl)-5-methylbenzoic acid
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)O)cc(C)c1Br
InChIInChI=1S/C12H16BrNO4S/c1-4-14(5-2)19(17,18)10-7-9(12(15)16)6-8(3)11(10)13/h6-7H,4-5H2,1-3H3,(H,15,16)
InChIKeyHPYCQFDHVPCGLJ-UHFFFAOYSA-N
MW350.23 g/mol
LogP2.49
Rot. Bonds5

About 4-bromo-3-(diethylsulfamoyl)-5-methylbenzoic acid

4-bromo-3-(diethylsulfamoyl)-5-methylbenzoic acid (PubChem CID 11210273) has the molecular formula C12H16BrNO4S and a molecular weight of 350.23 g/mol. Its IUPAC name is 4-bromo-3-(diethylsulfamoyl)-5-methylbenzoic acid.

Molecular Properties

Compound Name4-bromo-3-(diethylsulfamoyl)-5-methylbenzoic acid
PubChem CID11210273
Molecular FormulaC12H16BrNO4S
Molecular Weight350.23 g/mol
Exact Mass349.00
IUPAC Name4-bromo-3-(diethylsulfamoyl)-5-methylbenzoic acid
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)O)cc(C)c1Br
InChIInChI=1S/C12H16BrNO4S/c1-4-14(5-2)19(17,18)10-7-9(12(15)16)6-8(3)11(10)13/h6-7H,4-5H2,1-3H3,(H,15,16)
InChIKeyHPYCQFDHVPCGLJ-UHFFFAOYSA-N
XLogP2.49
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(diethylsulfamoyl)-5-methylbenzoic acid?
The IUPAC name of 4-bromo-3-(diethylsulfamoyl)-5-methylbenzoic acid (CID 11210273) is 4-bromo-3-(diethylsulfamoyl)-5-methylbenzoic acid.
What is the SMILES notation for 4-bromo-3-(diethylsulfamoyl)-5-methylbenzoic acid?
The canonical SMILES for 4-bromo-3-(diethylsulfamoyl)-5-methylbenzoic acid is CCN(CC)S(=O)(=O)c1cc(C(=O)O)cc(C)c1Br.
What is the InChIKey of 4-bromo-3-(diethylsulfamoyl)-5-methylbenzoic acid?
The InChIKey is HPYCQFDHVPCGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S/c1-4-14(5-2)19(17,18)10-7-9(12(15)16)6-8(3)11(10)13/h6-7H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 4-bromo-3-(diethylsulfamoyl)-5-methylbenzoic acid?
4-bromo-3-(diethylsulfamoyl)-5-methylbenzoic acid has a molecular weight of 350.23 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(diethylsulfamoyl)-5-methylbenzoic acid is sourced from PubChem (CID 11210273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).